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ENAMINE-ZINC05602449

 MMsINC code: MMs01626402
Type: Neutral
Formula: C16H13F3N4O2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1-n1ncnc1)C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C16H13F3N4O2S/c1-11-2-5-13(6-3-11)26(24,25)22-14-8-12(16(17,18)19)4-7-15(14)23-10-20-9-21-23/h2-10,22H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.366 g/mol  logS: -4.89356  SlogP: 3.70682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296765  Sterimol/B1: 2.25605  Sterimol/B2: 5.63764  Sterimol/B3: 6.67903
  Sterimol/B4: 6.78359  Sterimol/L: 12.0436 
 
 Surface and Volume Properties
  Accessible surface: 548.045  Positive charged surface: 259.636  Negative charged surface: 288.409  Volume: 304.875
  Hydrophobic surface: 324.069  Hydrophilic surface: 223.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.